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Author(s):   Hu, S.-W.; Wang, Y.; Wang, X.-Y.
Title:   Gas Phase Reactions Between SiH4 and B2H-6: A Theoretical Study
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   1635 - 1640
Year:   2003
Reference type:   Journal article
Squib:   2003HU/WAN1635-1640

Reaction:   SiH4 + Diborane(6) → SiH4-BH3 complex + BH3
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Gas-phase reactions of silane (SiH4) and diborane (B2H6) are investigated using ab initio calculations at the MP2/6-311++g** level. Initially SiH4 and B2H6 are only weakly attracted to each other. Under thermal activation, the two molecules can overcome an energy barrier of 33.87 kcal/mol to associate into a complex SiH4-BH3-BH3 with a hydrogen-bridged Si-H-B bond. Upon bonding, one of the two hydrogen-bridged bonds B-H-B in B2H6 is broken and the other becomes polarized. Started from the SiH4-BH3-BH3 complex, three comparable fragmentation pathways involving BH3 and H2 elimination produce several silaboranes with various silicon-boron-hydrogen ratios. A much higher barrier exists between the initial loosely bonded SiH4-B2H6 system and a direct H2 elimination product SiH3-B2H5 with Cs symmetry.

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